PC-Compound ::= {
  id {
    id cid 72281
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      18,
      18,
      20,
      20,
      22,
      22,
      22
    },
    aid2 {
      7,
      12,
      11,
      15,
      31,
      21,
      22,
      17,
      32,
      19,
      33,
      8,
      9,
      23,
      11,
      24,
      25,
      13,
      14,
      11,
      12,
      15,
      16,
      17,
      26,
      20,
      27,
      18,
      19,
      28,
      21,
      19,
      29,
      21,
      30,
      34,
      35,
      36
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 8,
      bottom 9,
      below 23,
      parity clockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        twod,
        computed,
        units-unknown
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36
      },
      conformers {
        {
          x {
            { 71962, 10, -4 },
            { 71962, 10, -4 },
            { 89446, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 107263, 10, -4 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 80622, 10, -4 },
            { 71962, 10, -4 },
            { 80622, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 89561, 10, -4 },
            { 89561, 10, -4 },
            { 45981, 10, -4 },
            { 98622, 10, -4 },
            { 98622, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 57932, 10, -4 },
            { 57196, 10, -4 },
            { 61181, 10, -4 },
            { 6001, 10, -3 },
            { 45981, 10, -4 },
            { 8949, 10, -3 },
            { 103979, 10, -4 },
            { 31951, 10, -4 },
            { 94779, 10, -4 },
            { 5135, 10, -3 },
            { 112644, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 }
          },
          y {
            { 2704, 10, -4 },
            { -27296, 10, -4 },
            { -27642, 10, -4 },
            { 17704, 10, -4 },
            { 27704, 10, -4 },
            { 2945, 10, -4 },
            { -2296, 10, -4 },
            { -12296, 10, -4 },
            { 2704, 10, -4 },
            { -12296, 10, -4 },
            { -17296, 10, -4 },
            { -2296, 10, -4 },
            { 12704, 10, -4 },
            { -2296, 10, -4 },
            { -17643, 10, -4 },
            { 3051, 10, -4 },
            { 17704, 10, -4 },
            { -12504, 10, -4 },
            { -2088, 10, -4 },
            { 2704, 10, -4 },
            { 12704, 10, -4 },
            { 12704, 10, -4 },
            { -5396, 10, -4 },
            { -1122, 10, -3 },
            { -18122, 10, -4 },
            { 15804, 10, -4 },
            { -8496, 10, -4 },
            { 925, 10, -3 },
            { -15625, 10, -4 },
            { -396, 10, -4 },
            { -30804, 10, -4 },
            { 30804, 10, -4 },
            { -134, 10, -4 },
            { 18073, 10, -4 },
            { 9604, 10, -4 },
            { 7335, 10, -4 }
          },
          style {
            annotation {
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              9,
              9,
              10,
              10,
              12,
              13,
              14,
              15,
              16,
              17,
              18,
              20
            },
            aid2 {
              9,
              13,
              14,
              12,
              15,
              16,
              17,
              20,
              18,
              19,
              21,
              19,
              21
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 413, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 6
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C0783800000000000000000000000000000000000000346080
000000000000914000001A00000800000C14A098023206800006008802A0520000020800242000
0888010688C80D273686351A827963A5E0150BB907C8ECFCCE2000010800084000400002100010
8000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-o
ne"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro
-2H-1-benzopyran-4-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro
chromen-4-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-d
ihydrochromen-4-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-o
ne"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11
(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "AIONOLUJZLIMTK-AWEZNQCLSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 24, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 302079038, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C16H14O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 30227876, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 962, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 302079038, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 63
  }
}